4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 474893
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: c12CN(Cc3cc(c(cc3)F)OC)CCOc1ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H33FN2O3/c1-29-18-21-4-3-9-27(16-21)14-19-6-8-24-22(12-19)17-28(10-11-31-24)15-20-5-7-23(26)25(13-20)30-2/h5-8,12-13,21H,3-4,9-11,14-18H2,1-2H3
• InChIKey: PUTLGMHOBWPHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-fluoro-3-methoxyphenyl)methyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-fluoro-3-methoxybenzyl)-7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35993767
• LogD (pH = 7.4): 2.1402385
• Log P: 3.6996906
• 摩尔折射率: 122.1245 cm^3
• 极化性: 47.141228 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.61
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5